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First principles material design

The University of Rhode Island recently announced they were installing a small SGI Altix to study the behavior of small systems of atoms. At 10 Itanium 2s, the announcement isn’t the kind that usually catches the imagination of the HPC community, but maybe it should be.

What’s really important about what we do isn’t the size of the machine, but the relevance of the jobs they run. This one will be doing research that could lead to first principles material design.

…Right now, engineers design products based on what are called phenomenological models…it would be much more elegant if you could start from fundamental physics, from the Schrödinger equation, and on the basis of that predict how your car will behave in a collision, for example. That’s quite a stretch, but that’s the ultimate goal.

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